ChemFOnt: Showing chemical card for (3Z)-2-Propylpent-3-enoic acid (CFc000008642)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:55:31 UTC

Chemfont ID

CFc000008642

Molecule Identification

Common Name

(3Z)-2-Propylpent-3-enoic acid

Definition

(3Z)-2-Propylpent-3-enoic acid is only found in individuals that have used or taken Valproic Acid. (3Z)-2-Propylpent-3-enoic acid is a metabolite of Valproic Acid. (3z)-2-propylpent-3-enoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-En-valproic acid	Kegg
3-Ene-vpa	Kegg
3-En-valproate	Generator
(3Z)-2-Propylpent-3-enoate	Generator
2-N-Propyl-3-pentenoic acid	HMDB
delta(3) Valproic acid	HMDB
delta(3)-VPA	HMDB
3-Ene-valproate	HMDB

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

IUPAC Name

(3Z)-2-propylpent-3-enoic acid

Traditional Name

3-Ene-VPA

CAS Registry Number

72010-19-6

SMILES

CCCC(\C=C/C)C(O)=O

InChI Identifier

InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-

InChI Key

WTMAHJABDOHPDJ-HYXAFXHYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl-branched fatty acid (CHEBI:80640 )
Branched fatty acids (C16654 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0013903)
Kidney (HMDB: HMDB0013903)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013903)
Membrane (HMDB: HMDB0013903)

Source

Endogenous

Endogenous (HMDB: HMDB0013903)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.43 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.44	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.37 m³·mol⁻¹	ChemAxon
Polarizability	16.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30791778

KEGG Compound ID

C16654

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892812

PDB ID

Not Available

ChEBI ID

80640

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3Z)-2-Propylpent-3-enoic acid (CFc000008642)

MOL for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

3D MOL for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

3D SDF for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

3D-SDF for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

PDB for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

3D PDB for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

SMILES for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

INCHI for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

Structure for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)

3D Structure for CFc000008642 ((3Z)-2-Propylpent-3-enoic acid)